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InBr5

Alexandria ALEX

Alex-ID: agm005462165 · Space group: Cm (#8)

Basic Information

Formula
InBr5
Alex-ID
agm005462165
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
208.86
ų
Cell a
7.6343
Å
Cell b
7.6343
Å
Cell c
9.3043
Å
α angle
56.16
°
β angle
56.16
°
γ angle
28.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InBr5
In
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3122
eV/atom
Formation energy
-0.2272
eV/atom
Corrected total energy
-12.4974
eV
Raw total energy
-12.4974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
2.9732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_221_spg8

Decomposition

InBr3 Br

Computed at

2023-03-19 06:09:46.969477

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005462165).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005462165
data_agm005462165
_cell_length_a     7.63428
_cell_length_b     7.63428
_cell_length_c     9.30430
_cell_angle_alpha  56.16437
_cell_angle_beta   56.16437
_cell_angle_gamma  28.05628
_cell_volume       208.86445
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  In1 In 0.65081 0.65081 0.63321 1.00000
  Br1 Br 0.05128 0.05128 0.92422 1.00000
  Br2 Br 0.70836 0.70836 0.96641 1.00000
  Br3 Br 0.36266 0.36266 0.96469 1.00000
  Br4 Br 0.31761 0.31761 0.50328 1.00000
  Br5 Br 0.07595 0.07595 0.50819 1.00000
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